N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide

C32H33N5O2S2 — CID 145401487

IUPACN-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide
SMILESCS(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)Cc4cc5ccccc5[nH]4)cc32)CC1
InChIInChI=1S/C32H33N5O2S2/c1-41(39)36-13-11-26(12-14-36)37-20-28(22-6-4-7-24(16-22)32(33)40)27-10-9-21(15-30(27)37)19-34-31(38)18-25-17-23-5-2-3-8-29(23)35-25/h2-10,15-17,20,26,35H,11-14,18-19H2,1H3,(H2,33,40)(H,34,38)
InChIKeyNLSGONYHKQXRNB-UHFFFAOYSA-N
MW583.78 g/mol
LogP5.21
Rot. Bonds8

About N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide

N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide (PubChem CID 145401487) has the molecular formula C32H33N5O2S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide
PubChem CID145401487
Molecular FormulaC32H33N5O2S2
Molecular Weight583.78 g/mol
Exact Mass583.21
IUPAC NameN-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide
SMILESCS(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)Cc4cc5ccccc5[nH]4)cc32)CC1
InChIInChI=1S/C32H33N5O2S2/c1-41(39)36-13-11-26(12-14-36)37-20-28(22-6-4-7-24(16-22)32(33)40)27-10-9-21(15-30(27)37)19-34-31(38)18-25-17-23-5-2-3-8-29(23)35-25/h2-10,15-17,20,26,35H,11-14,18-19H2,1H3,(H2,33,40)(H,34,38)
InChIKeyNLSGONYHKQXRNB-UHFFFAOYSA-N
XLogP5.21
TPSA96.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide?
The IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide (CID 145401487) is N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide.
What is the SMILES notation for N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide?
The canonical SMILES for N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide is CS(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)Cc4cc5ccccc5[nH]4)cc32)CC1.
What is the InChIKey of N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide?
The InChIKey is NLSGONYHKQXRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2S2/c1-41(39)36-13-11-26(12-14-36)37-20-28(22-6-4-7-24(16-22)32(33)40)27-10-9-21(15-30(27)37)19-34-31(38)18-25-17-23-5-2-3-8-29(23)35-25/h2-10,15-17,20,26,35H,11-14,18-19H2,1H3,(H2,33,40)(H,34,38).
What are the key properties of N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide?
N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide has a molecular weight of 583.78 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide is sourced from PubChem (CID 145401487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).